Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50014520'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thymidylate synthase (Mus musculus)	BDBM50014520 ((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...) Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(OC)c1 Show InChI InChI=1S/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50014520 ((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...) Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(OC)c1 Show InChI InChI=1S/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	n/a	n/a
Meerut Institute of Engineering and Technology Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase				Eur J Med Chem 45: 1560-71 (2010) Article DOI: 10.1016/j.ejmech.2009.12.065 BindingDB Entry DOI: 10.7270/Q2D50P61
					More data for this Ligand-Target Pair